N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 817471
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CCC(=O)NCCCc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N5O2/c1-13-16(14(2)23-22-13)9-6-12-20-17(25)10-11-18-21-19(24-26-18)15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: JRFMWCDIWZAIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.95106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6772165
• LogD (pH = 7.4): 2.6806185
• Log P: 2.6806622
• 摩尔折射率: 111.5353 cm^3
• 极化性: 37.900944 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8